(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid

C25H33N3O3 — CID 174919189

IUPAC(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid
SMILESC=C(CC)C(=O)O.CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C20H25N3O.C5H8O2/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14;1-3-4(2)5(6)7/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;2-3H2,1H3,(H,6,7)/t14-,18-;/m1./s1
InChIKeyXAKYNSVVYSPXRA-KEZWHQCISA-N
MW423.56 g/mol
LogP3.94
Rot. Bonds5

About (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid

(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid (PubChem CID 174919189) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid.

Molecular Properties

Compound Name(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid
PubChem CID174919189
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid
SMILESC=C(CC)C(=O)O.CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C20H25N3O.C5H8O2/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14;1-3-4(2)5(6)7/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;2-3H2,1H3,(H,6,7)/t14-,18-;/m1./s1
InChIKeyXAKYNSVVYSPXRA-KEZWHQCISA-N
XLogP3.94
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid with MolForge

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Related Compounds

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Cabergoline
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Methysergide Maleate
CID 5281073
Methergine
CID 5281072
Lysergol
CID 14987
Ergonovine Maleate
CID 6437065
(6aR,9S)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo(4,3-fg)quinoline-9-carboxamide
CID 638252
Elymoclavine
CID 440904

Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid?
The IUPAC name of (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid (CID 174919189) is (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid.
What is the SMILES notation for (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid?
The canonical SMILES for (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid is C=C(CC)C(=O)O.CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.
What is the InChIKey of (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid?
The InChIKey is XAKYNSVVYSPXRA-KEZWHQCISA-N. The full InChI is InChI=1S/C20H25N3O.C5H8O2/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14;1-3-4(2)5(6)7/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3;2-3H2,1H3,(H,6,7)/t14-,18-;/m1./s1.
What are the key properties of (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid?
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid has a molecular weight of 423.56 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;2-methylidenebutanoic acid is sourced from PubChem (CID 174919189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).